Receptor
PDB id Resolution Class Description Source Keywords
2UXI 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PHLORETIN IN COMPLEX WITH TTGR PSEUDOMONAS PUTIDA TRANSCRIPTION DNA-BINDING TETR FAMILY
Ref.: CRYSTAL STRUCTURES OF MULTIDRUG BINDING PROTEIN TTG COMPLEX WITH ANTIBIOTICS AND PLANT ANTIMICROBIALS. J.MOL.BIOL. V. 369 829 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G50 A:1211;
B:1211;
B:1212;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.05 uM
274.269 C15 H14 O5 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UXI 2.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE PHLORETIN IN COMPLEX WITH TTGR PSEUDOMONAS PUTIDA TRANSCRIPTION DNA-BINDING TETR FAMILY
Ref.: CRYSTAL STRUCTURES OF MULTIDRUG BINDING PROTEIN TTG COMPLEX WITH ANTIBIOTICS AND PLANT ANTIMICROBIALS. J.MOL.BIOL. V. 369 829 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 2UXH - QUE C15 H10 O7 c1cc(c(cc1....
2 2UXU Kd = 18 uM NAR C15 H12 O5 c1cc(ccc1[....
3 2UXI Kd = 0.05 uM G50 C15 H14 O5 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G50; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 G50 1 1
2 HPP 0.477273 0.62069
3 E7F 0.43662 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: G50; Similar ligands found: 95
No: Ligand Similarity coefficient
1 X8W 0.9610
2 HCC 0.9525
3 BXB 0.9369
4 4KN 0.9307
5 4P9 0.9302
6 H0V 0.9261
7 QEI 0.9255
8 DX6 0.9159
9 IPJ 0.9143
10 87F 0.9109
11 D2S 0.9078
12 873 0.9055
13 IXE 0.9046
14 QUG 0.9025
15 1A6 0.9020
16 00G 0.9018
17 4JV 0.9010
18 5RU 0.8999
19 JVB 0.8998
20 PV2 0.8989
21 9W8 0.8980
22 5V3 0.8978
23 T5J 0.8976
24 A0R 0.8964
25 F41 0.8960
26 FO2 0.8949
27 L12 0.8940
28 KTM 0.8914
29 9RK 0.8906
30 PV8 0.8905
31 5RX 0.8898
32 28C 0.8895
33 9MK 0.8894
34 IXF 0.8894
35 9X0 0.8893
36 L02 0.8873
37 MF5 0.8850
38 WDU 0.8845
39 TYP 0.8842
40 OL8 0.8837
41 43J 0.8835
42 TCT 0.8835
43 87C 0.8834
44 OAG 0.8831
45 FUL 7KT 0.8817
46 51P 0.8816
47 4VR 0.8814
48 0RU 0.8798
49 BFS 0.8790
50 1HX 0.8785
51 JP5 0.8784
52 BRN 0.8783
53 JOQ 0.8778
54 ZW2 0.8768
55 SCE 0.8763
56 IDE 0.8761
57 OUL 0.8761
58 BG8 0.8760
59 PV0 0.8758
60 BAI 0.8758
61 FZ3 0.8751
62 SVG 0.8749
63 3G3 0.8747
64 9ME 0.8740
65 RO3 0.8740
66 KWK 0.8739
67 6IP 0.8728
68 PQD 0.8715
69 4JW 0.8715
70 7BJ 0.8714
71 20P 0.8711
72 EUB 0.8706
73 4UZ 0.8705
74 NAR 0.8700
75 5HG 0.8675
76 UV4 0.8659
77 LI4 0.8658
78 BGK 0.8658
79 0HZ 0.8657
80 OA5 0.8652
81 F6B 0.8647
82 H4T 0.8630
83 EMU 0.8604
84 4YE 0.8592
85 IPL 0.8582
86 Q86 0.8579
87 M16 0.8575
88 OH4 0.8567
89 PHQ THR 0.8563
90 ALJ 0.8562
91 775 0.8559
92 CMZ 0.8550
93 2BI 0.8549
94 GQZ 0.8546
95 GP6 0.8503
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2uxi.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2uxi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 4.36681
Pocket No.: 3; Query (leader) PDB : 2UXI; Ligand: G50; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2uxi.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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